Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.235 |
|
|
|
2 |
S |
0.025 |
|
|
|
3 |
O |
-0.260 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.148 |
0.198 |
0.000 |
0.247 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.378 |
-0.134 |
-0.002 |
y |
-0.134 |
-22.967 |
-0.000 |
z |
-0.002 |
-0.000 |
-23.525 |
|
Traceless |
| x | y | z |
x |
-2.132 |
-0.134 |
-0.002 |
y |
-0.134 |
1.484 |
-0.000 |
z |
-0.002 |
-0.000 |
0.648 |
|
Polar |
3z2-r2 | 1.296 |
x2-y2 | -2.411 |
xy | -0.134 |
xz | -0.002 |
yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
54.411 |
(<r2>)1/2 |
7.376 |